Nicolas Sapay wrote:
David van der Spoel wrote:
Nicolas Sapay wrote:
Hi,
I'm trying to compile the Gromacs-3.3.3 package with MPI and have the
following issue when I run the configuration script:
./configure --prefix /home/users/nsapay/local/bin/gromacs-3.3.3
--program-suffix _mpi --enable-mpi --disable-nice MPICC=mpicc CC=gcc
--without-x
CPPFLAGS=-I/home/users/nsapay/local/bin/fftw-3.1.2/include/
LDFLAGS=-L/home/users/nsapay/local/bin/fftw-3.1.2/lib/
>>> checking size of int... configure: error: cannot compute sizeof
(int)
the config.log file tells me it's because a MPI library is not found:
configure:7621: mpicc -o conftest -O3 -fomit-frame-pointer
-finline-functions -Wall -Wno-unused -funroll-all-loops
-I/home/users/nsapay/local/bin/fftw-3.1.2/include/
-L/opt/hpmpi/lib/linux_amd64/
-L/home/users/nsapay/local/bin/fftw-3.1.2/lib/ conftest.c >&5
configure:7624: $? = 0
configure:7630: ./conftest
./conftest: error while loading shared libraries: libmpio.so.1:
cannot open shared object file: No such file or directory
configure:7633: $? = 127
configure: program exited with status 127
I tried to reconfigure the installation by including the directory
where the libmpi is stored:
./configure --prefix /home/users/nsapay/local/bin/gromacs-3.3.3
--program-suffix _mpi --enable-mpi --disable-nice MPICC=mpicc
CC=gcc --without-x
CPPFLAGS=-I/home/users/nsapay/local/bin/fftw-3.1.2/include/
LDFLAGS="-L/opt/hpmpi/lib/linux_amd64/
-L/home/users/nsapay/local/bin/fftw-3.1.2/lib/"
You might want to try
LD=mpicc
Nope, same error...
You may need to add fftw library path to ldflags as well.
But it doesn't work. I get exactly the same error message. Why the
libmpio.so.1 library is not recognized by the configuration script?
Note that I have compiled Gromacs without MPI with no particular
issue. The system is a HP cluster with AMD processors, Red Hat 4.5,
gcc/mpicc 3.4.6.
Thanks a lot for your advices
-Nicolas
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--
David van der Spoel, Ph.D., Professor of Biology
Molec. Biophys. group, Dept. of Cell & Molec. Biol., Uppsala University.
Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. Fax: +4618511755.
[EMAIL PROTECTED] [EMAIL PROTECTED] http://folding.bmc.uu.se
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